[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C28H24FN5O3 — CID 42011230

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42011230) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 42011230
• Molecular Formula: C28H24FN5O3
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.19
• IUPAC Name: [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: N#CC1(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCCC1
• InChI: InChI=1S/C28H24FN5O3/c29-21-10-6-7-19(13-21)16-34-26-23(15-31-34)22(14-24(32-26)20-8-2-1-3-9-20)27(36)37-17-25(35)33-28(18-30)11-4-5-12-28/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,33,35)
• InChIKey: SWHRHGOYJCUMEL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 42011230) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is N#CC1(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2cccc(F)c2)CCCC1.

What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is SWHRHGOYJCUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c29-21-10-6-7-19(13-21)16-34-26-23(15-31-34)22(14-24(32-26)20-8-2-1-3-9-20)27(36)37-17-25(35)33-28(18-30)11-4-5-12-28/h1-3,6-10,13-15H,4-5,11-12,16-17H2,(H,33,35).

What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42011230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).